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CuTe

Alexandria ALEX

Alex-ID: agm004445375 · Space group: Pm-3n (#223)

Basic Information

Formula
CuTe
Alex-ID
agm004445375
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
381.29
ų
Cell a
7.2513
Å
Cell b
7.2513
Å
Cell c
7.2513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe
Cu
6.00 · 50.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
0.0928
eV/atom
Corrected total energy
-42.6960
eV
Raw total energy
-42.6960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4069
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

CuTe

Computed at

2022-05-30 03:07:24.039099

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004445375).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004445375
data_agm004445375
_cell_length_a     7.25135
_cell_length_b     7.25135
_cell_length_c     7.25135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.29028
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.25000 0.00000 0.50000 1.00000
  Cu2 Cu 0.75000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.25000 1.00000
  Cu4 Cu 0.00000 0.50000 0.75000 1.00000
  Cu5 Cu 0.50000 0.25000 0.00000 1.00000
  Cu6 Cu 0.50000 0.75000 0.00000 1.00000
  Te1 Te 0.25000 0.50000 0.00000 1.00000
  Te2 Te 0.75000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.25000 1.00000
  Te4 Te 0.50000 0.00000 0.75000 1.00000
  Te5 Te 0.00000 0.25000 0.50000 1.00000
  Te6 Te 0.00000 0.75000 0.50000 1.00000
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